Input files and parameters

The usage of block_file

Started by Junran Lu

Pages1 2

Replies: 15
Views: 8,453

September 28, 2021, 06:52:03 PM
by rshukre

Error in connectivity

Started by shabnam naderlou

Replies: 7
Views: 7,052

September 29, 2018, 06:50:46 AM
by David Dubbeldam

Only one Framework atom taken from .cif file

Started by petersbk

Replies: 7
Views: 5,738

April 23, 2019, 02:02:41 PM
by petersbk

CIF files help

Started by petersbk

Replies: 3
Views: 5,255

July 06, 2019, 04:24:19 PM
by David Dubbeldam

"FlexibleDefinition" option is mandatory?

Started by Junran Lu

Replies: 4
Views: 4,933

March 22, 2018, 02:47:47 AM
by Junran Lu

ChargeFromChargeEquilibration

Started by anne

Replies: 4
Views: 4,895

January 28, 2019, 07:57:40 PM
by David Dubbeldam

1_2_ethanediol TraPPE modell

Started by Christopher

Replies: 6
Views: 4,034

November 04, 2020, 11:02:53 AM
by Christopher

MOF structure is distroyed at end of simulation+ No saturation point in isotherm

Started by reshmajose

Replies: 3
Views: 3,994

June 04, 2018, 01:39:19 PM
by Pezhman Zarabadi-Poor

The flexibility of IRMOF-1

Started by zjuhjx

Replies: 3
Views: 3,991

May 14, 2018, 08:18:21 AM
by zjuhjx

Question on Pseudo_atom.def

Started by Junran Lu

Replies: 1
Views: 3,903

April 25, 2018, 05:59:16 PM
by David Dubbeldam

Error while using "Grid" option

Started by Vardhan

Replies: 3
Views: 3,874

November 12, 2018, 11:42:57 AM
by David Dubbeldam

chemical potential in input file

Started by ae213

Replies: 2
Views: 3,721

October 01, 2018, 08:06:52 PM
by ae213

Makegrid

Started by Daqiang

Replies: 1
Views: 3,704

April 25, 2018, 06:00:05 PM
by David Dubbeldam

MoleculeDefinition--critical constants

Started by Junran Lu

Replies: 3
Views: 3,681

April 13, 2018, 09:14:46 AM
by David Dubbeldam

Charge equilibration for MOFs

Started by ignas

Replies: 3
Views: 3,667

October 24, 2020, 08:59:20 PM
by behra

Minimization

Started by Junran Lu

Replies: 2
Views: 3,641

April 10, 2018, 04:35:53 AM
by Junran Lu

ReturnPseudoAtomNumber Error

Started by jelco

Replies: 3
Views: 3,489

November 28, 2020, 08:21:11 PM
by David Dubbeldam

turning on polarizability

Started by lifesmiel

Replies: 1
Views: 3,438

March 28, 2018, 09:18:16 PM
by David Dubbeldam

Change input file when restart

Started by Haolong

Replies: 4
Views: 3,395

January 10, 2021, 03:34:49 PM
by mhaeri

BarrierCrossing examples?

Started by haoyuan

Replies: 1
Views: 3,347

May 08, 2018, 01:38:05 PM
by David Dubbeldam